n = 5
molecule = [0,1]
wf_u = [kpt.psit_nG[n] for kpt in calc_mol.wfs.kpt_u]
p_uai = [dict([(molecule[a], P_ni[n]) for a, P_ni in kpt.P_ani.items()])
for kpt in calc_mol.wfs.kpt_u]
# Excited state calculations
#--------------------------------------------
calc_1 = GPAW(nbands=8, h=0.2, xc='PBE', spinpol=True,
convergence={'energy': 100,
'density': 100,
#'eigenstates': 1.0e-9,
'bands': -1})
CO.set_calculator(calc_1)
weights = {0: [0.,0.,0.,1.], 1: [0.,0.,0.,-1.]}
lumo = dscf.MolecularOrbital(calc_1, weights=weights)
dscf.dscf_calculation(calc_1, [[1.0, lumo, 1]], CO)
E_es1 = CO.get_potential_energy()
niter_es1 = calc_1.get_number_of_iterations()
calc_1.write('dscf_CO_es1.gpw', mode='all')
calc_2 = GPAW(nbands=8, h=0.2, xc='PBE', spinpol=True,
convergence={'energy': 100,
'density': 100,
#'eigenstates': 1.0e-9,
'bands': -1})
CO.set_calculator(calc_2)
lumo = dscf.AEOrbital(calc_2, wf_u, p_uai)
dscf.dscf_calculation(calc_2, [[1.0, lumo, 1]], CO)
E_es2 = CO.get_potential_energy()
niter_es2 = calc_2.get_number_of_iterations()
})
CO = molecule('CO')
CO.center(vacuum=3)
CO.set_calculator(calc)
E_gs = CO.get_potential_energy()
# Excited state calculation
calc_es = GPAW(mode='lcao',
basis='dzp',
nbands=8,
h=0.2,
xc='PBE',
spinpol=True,
convergence={
'energy': 100,
'density': 1e-3,
'bands': -1
})
CO.set_calculator(calc_es)
lumo = dscf.MolecularOrbital(calc, weights={0: [0, 0, 0, 1], 1: [0, 0, 0, -1]})
dscf.dscf_calculation(calc_es, [[1.0, lumo, 1]], CO)
E_es = CO.get_potential_energy()
dE = E_es - E_gs
print(dE)
equal(dE, 5.7595110076, 0.011)